15,16-Dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid

Details

• Internal ID: c07bffcf-8f35-43bc-934c-9c5be8313472
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
• IUPAC Name: 15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid
• SMILES (Canonical): CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)O
• SMILES (Isomeric): CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)O
• InChI: InChI=1S/C31H42O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h7,10-12,14-15,18-25,27,32,35-39H,5-6,8-9H2,1-4H3,(H,41,42)
• InChI Key: QBIRRDDMFSFVGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₆
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.24728525 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -0.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.78%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.69%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	91.41%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.94%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.62%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.63%	96.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.30%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.40%	89.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.34%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.70%	96.77%
CHEMBL5028	O14672	ADAM10	81.03%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.94%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.59%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	80.22%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 3290590
• LOTUS: LTS0065352
• wikiData: Q105217824